Erythromycin, 12-deoxy-
| Internal ID | df107e95-a5ec-4e36-a327-ee39aad97f6f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3 |
| InChI Key | IDRYSCOQVVUBIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H67NO12 |
| Molecular Weight | 717.90 g/mol |
| Exact Mass | 717.46632657 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| ERYTHROMYCIN, 12-DEOXY- |
| Berythromyci |
| DTXSID60862121 |
| IDRYSCOQVVUBIJ-UHFFFAOYSA-N |
| FT-0701193 |
| 6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione (non-preferred name) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8673 | 86.73% |
| Caco-2 | - | 0.9084 | 90.84% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7361 | 73.61% |
| P-glycoprotein inhibitior | + | 0.7043 | 70.43% |
| P-glycoprotein substrate | + | 0.8794 | 87.94% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6190 | 61.90% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.8969 | 89.69% |
| CYP2C8 inhibition | - | 0.9470 | 94.70% |
| CYP inhibitory promiscuity | - | 0.9028 | 90.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5385 | 53.85% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9169 | 91.69% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7326 | 73.26% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9306 | 93.06% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8409 | 84.09% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | - | 0.6518 | 65.18% |
| Androgen receptor binding | - | 0.5603 | 56.03% |
| Thyroid receptor binding | - | 0.7628 | 76.28% |
| Glucocorticoid receptor binding | + | 0.7060 | 70.60% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.5646 | 56.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4428 | 44.28% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.18% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.62% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.22% | 95.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.18% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.21% | 82.38% |
| CHEMBL4598 | Q13043 | Serine/threonine-protein kinase MST1 | 86.66% | 96.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.12% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.95% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.70% | 98.59% |
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compound!
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| PubChem | 594168 |
| LOTUS | LTS0173648 |
| wikiData | Q105111491 |